4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}thiomorpholine

• ChemBase ID: 558129
• Molecular Formular: C14H15FN4OS
• Molecular Mass: 306.3585032
• Monoisotopic Mass: 306.09506034
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCSCC1
• InChI: InChI=1S/C14H15FN4OS/c15-12-4-2-1-3-11(12)9-19-10-13(16-17-19)14(20)18-5-7-21-8-6-18/h1-4,10H,5-9H2
• InChIKey: ZUOPYIGRNMRDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}thiomorpholine
• IUPAC Traditional name: 4-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}thiomorpholine
• Synonyms: 4-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9324065
• LogD (pH = 7.4): 1.9324065
• Log P: 1.9324065
• Molar Refractivity: 92.0073 cm^3
• Polarizability: 29.885223 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -3.27
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3